CID 139594861

Perfluoropentane sulfonamido betaine disulfonate

Structural Information

Molecular Formula
C16H26F11N2O8S3
SMILES
C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C16H25F11N2O8S3/c1-29(2,9-5-11-39(33,34)35)8-3-6-28(7-4-10-38(30,31)32)40(36,37)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h3-11H2,1-2H3,(H-,30,31,32,33,34,35)/p+1
InChIKey
FCYIOXJRCMYMIW-UHFFFAOYSA-O
Compound name
dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

679.06757 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.07485 212.1
[M+Na]+ 702.05679 211.6
[M-H]- 678.06029 221.2
[M+NH4]+ 697.10139 223.2
[M+K]+ 718.03073 219.5
[M+H-H2O]+ 662.06483 195.0
[M+HCOO]- 724.06577 228.3
[M+CH3COO]- 738.08142 250.8
[M+Na-2H]- 700.04224 204.7
[M]+ 679.06702 216.3
[M]- 679.06812 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.